(4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

C25H23ClFNO3 — CID 14229352

IUPAC(4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc2ccc(Cl)cc2c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H23ClFNO3/c1-14(2)25-20(9-8-19-12-18(29)13-23(30)31-19)24(15-3-6-17(27)7-4-15)21-11-16(26)5-10-22(21)28-25/h3-11,14,18-19,29H,12-13H2,1-2H3/b9-8+/t18-,19-/m1/s1
InChIKeyFRJJJAKBRKABFA-TYFAACHXSA-N
MW439.91 g/mol
LogP5.90
Rot. Bonds4

About (4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14229352) has the molecular formula C25H23ClFNO3 and a molecular weight of 439.91 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID14229352
Molecular FormulaC25H23ClFNO3
Molecular Weight439.91 g/mol
Exact Mass439.14
IUPAC Name(4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc2ccc(Cl)cc2c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H23ClFNO3/c1-14(2)25-20(9-8-19-12-18(29)13-23(30)31-19)24(15-3-6-17(27)7-4-15)21-11-16(26)5-10-22(21)28-25/h3-11,14,18-19,29H,12-13H2,1-2H3/b9-8+/t18-,19-/m1/s1
InChIKeyFRJJJAKBRKABFA-TYFAACHXSA-N
XLogP5.90
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 14229352) is (4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1nc2ccc(Cl)cc2c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is FRJJJAKBRKABFA-TYFAACHXSA-N. The full InChI is InChI=1S/C25H23ClFNO3/c1-14(2)25-20(9-8-19-12-18(29)13-23(30)31-19)24(15-3-6-17(27)7-4-15)21-11-16(26)5-10-22(21)28-25/h3-11,14,18-19,29H,12-13H2,1-2H3/b9-8+/t18-,19-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 439.91 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14229352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).